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CHEMBRIDGE-ZINC04688235

 MMsINC code: MMs00776973
Type: Neutral
Formula: C22H26N4O4
SMILES:   O(CC)c1cc(ccc1)C(=O)N1CCN(CC1)c1cc(NC2CC2)c([N+](=O)[O-])cc1
InChI:   InChI=1/C22H26N4O4/c1-2-30-19-5-3-4-16(14-19)22(27)25-12-10-24(11-13-25)18-8-9-21(26(28)29)20(15-18)23-17-6-7-17/h3-5,8-9,14-15,17,23H,2,6-7,10-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=211.232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.474 g/mol  logS: -4.81227  SlogP: 3.5302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06443  Sterimol/B1: 2.46257  Sterimol/B2: 2.90249  Sterimol/B3: 6.2012
  Sterimol/B4: 7.6676  Sterimol/L: 19.3728 
 
 Surface and Volume Properties
  Accessible surface: 703.855  Positive charged surface: 434.793  Negative charged surface: 269.063  Volume: 389.875
  Hydrophobic surface: 503.324  Hydrophilic surface: 200.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.